void LoadIsawUB::readModulatedUB(std::ifstream &in, DblMatrix &ub) {
int ModDim = 0;
Kernel::DblMatrix modub(3, 3);
Kernel::DblMatrix ModVecErr(3, 3);
int maxorder = 0;
bool crossterm = false;
std::string s;
double val;
s = getWord(in, true);
if (!convert(s, val)) {
readToEndOfLine(in, true);
for (size_t row = 0; row < 3; row++) {
for (size_t col = 0; col < 3; col++) {
s = getWord(in, true);
if (!convert(s, val))
throw std::runtime_error(
"The string '" + s +
"' in the file was not understood as a number.");
modub[row][col] = val;
}
readToEndOfLine(in, true);
if (modub[row][0] != 0.0 || modub[row][1] != 0.0 || modub[row][2] != 0.0)
ModDim++;
}
}
readToEndOfLine(in, true);
double latVals[6];
for (double &latVal : latVals) {
s = getWord(in, true);
if (!convert(s, val))
throw std::runtime_error("The string '" + s +
"' in the file was not understood as a number.");
latVal = val;
}
if (ModDim > 0) {
readToEndOfLine(in, true);
readToEndOfLine(in, true);
for (int i = 0; i < ModDim; i++) {
readToEndOfLine(in, true);
for (int j = 0; j < 4; j++)
s = getWord(in, true);
for (int j = 0; j < 3; j++) {
s = getWord(in, true);
if (!convert(s, val))
throw std::runtime_error(
"The string '" + s +
"' in the file was not understood as a number.");
ModVecErr[i][j] = val;
}
readToEndOfLine(in, true);
}
readToEndOfLine(in, true);
for (int j = 0; j < 3; j++)
s = getWord(in, true);
if (!convert(s, val))
throw std::runtime_error("The string '" + s +
"' in the file was not understood as a number.");
maxorder = static_cast<int>(val);
readToEndOfLine(in, true);
for (int j = 0; j < 3; j++)
s = getWord(in, true);
bool valBool;
if (!convert(s, valBool))
throw std::runtime_error("The string '" + s +
"' in the file was not understood as a number.");
crossterm = valBool;
}
// Adjust the UB by transposing
ub = ub.Transpose();
modub = modub.Transpose();
/* The method in OrientedLattice gets both the lattice parameters and the U
* matrix from the UB matrix.
* This is compatible (same results) with the ISAW lattice parameters */
OrientedLattice *latt = new OrientedLattice();
latt->setUB(ub);
latt->setError(latVals[0], latVals[1], latVals[2], latVals[3], latVals[4],
latVals[5]);
latt->setModUB(modub);
for (int i = 0; i < ModDim; i++)
latt->setModerr(i, ModVecErr[i][0], ModVecErr[i][1], ModVecErr[i][2]);
latt->setMaxOrder(maxorder);
latt->setCrossTerm(crossterm);
DblMatrix U = latt->getU();
// Swap rows around to accound for IPNS convention
DblMatrix U2 = U;
// Swap rows around
for (size_t r = 0; r < 3; r++) {
U2[2][r] = U[0][r];
U2[1][r] = U[2][r];
U2[0][r] = U[1][r];
}
U = U2;
const bool checkU = getProperty("CheckUMatrix");
latt->setU(U, !checkU);
// In and Out workspace.
Workspace_sptr ws1 = getProperty("InputWorkspace");
ExperimentInfo_sptr ws;
MultipleExperimentInfos_sptr MDWS =
boost::dynamic_pointer_cast<MultipleExperimentInfos>(ws1);
if (MDWS != nullptr) {
ws = MDWS->getExperimentInfo(0);
} else {
ws = boost::dynamic_pointer_cast<ExperimentInfo>(ws1);
}
if (!ws)
throw std::invalid_argument("Must specify either a MatrixWorkspace or a "
"PeaksWorkspace or a MDWorkspace.");
// Save it into the workspace
ws->mutableSample().setOrientedLattice(latt);
// Save it to every experiment info in MD workspaces
if ((MDWS != nullptr) && (MDWS->getNumExperimentInfo() > 1)) {
for (uint16_t i = 1; i < MDWS->getNumExperimentInfo(); i++) {
ws = MDWS->getExperimentInfo(i);
ws->mutableSample().setOrientedLattice(latt);
}
}
delete latt;
this->setProperty("InputWorkspace", ws1);
}
